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In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…

Materials Science · Physics 2026-03-17 Nikola Veličković , Natalia V. Skorodumova , Ana S. Dobrota

We present a comprehensive study of graphene grown by chemical vapor deposition on copper single crystals with exposed (100), (110) and (111) faces. Direct examination of the as-grown graphene by Raman spectroscopy using a range of visible…

Mesoscale and Nanoscale Physics · Physics 2014-02-03 Otakar Frank , Jana Vejpravova , Vaclav Holy , Ladislav Kavan , Martin Kalbac

We have performed an {\it ab initio} theoretical investigation of graphene sheet adsorbed on amorphous SiO$_2$ surface (G/a-SiO$_2$). We find that graphene adsorbs on the a-SiO$_2$ surface through van der Waals interactions. The…

Materials Science · Physics 2015-05-28 R. H. Miwa , T. M. Schmidt , A. Fazzio

We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…

Materials Science · Physics 2016-09-28 Ramin M. Abolfath , Kyeongjae Cho

The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…

Mesoscale and Nanoscale Physics · Physics 2016-04-12 Hsien-Chen Ko , Wei-Hao Hsu , Chih-Wen Yang , Chung-Kai Fang , Yi-Hsien Lu , Ing-Shouh Hwang

Although very similar in many technological applications, graphene and MoS2 bear significant differences if exposed to humid environments. As an example, lubrication properties of graphene are reported to improve while those of MoS2 to…

Mesoscale and Nanoscale Physics · Physics 2016-07-20 Giacomo Levita , Paolo Restuccia , M. C. Righi

Using a combination of ultraviolet-vacuum ultraviolet reflectivity and spectroscopic ellipsometry, we observe a resonant exciton at an unusually high energy of 6.3eV in epitaxial graphene. Surprisingly, the resonant exciton occurs at room…

Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the…

Materials Science · Physics 2016-05-25 Yasmine S. Al-Hamdani , Dario Alfè , O. Anatole von Lilienfeld , Angelos Michaelides

We report on the etching of graphene devices with a helium ion beam, including in situ electrical measurement during lithography. The etching process can be used to nanostructure and electrically isolate different regions in a graphene…

Mesoscale and Nanoscale Physics · Physics 2009-10-08 M. C. Lemme , D. C. Bell , J. R. Williams , L. A. Stern , B. W. H. Baugher , P. Jarillo-Herrero , C. M. Marcus

The electrical properties of graphene are known to be modified by chemical species that interact with it. We investigate the effect of doping of graphene-based devices by toluene (C6H5CH3). We show that this effect has a complicated…

Materials Science · Physics 2010-10-25 A. A. Kaverzin , S. M. Strawbridge , A. S. Price , F. Withers , A. K. Savchenko , D. W. Horsell

Reduced graphene oxide (rGO) is a bulk-processable quasi-amorphous 2D material with broad spectral coverage and fast electronic response. rGO sheets are suspended in a polymer matrix and sequentially photoreduced while measuring the…

Materials Science · Physics 2023-06-19 Alden N. Bradley , Spencer G. Thorp , Gina Mayonado , Edward Elliott , Matt W. Graham

Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…

Mesoscale and Nanoscale Physics · Physics 2016-03-10 Weisen Li , Li Liang , Shijun Zhao , Shuo zhang , Jianming Xue

We demonstrated doping in 2D monolayer graphene via local electrical stressing. The doping, confirmed by the resistance-voltage transfer characteristics of the graphene system, is observed to continuously tunable from N-type to P-type as…

Materials Science · Physics 2015-05-27 Tianhua Yu , Chen-Wei Liang , Changdong Kim , Bin Yu

Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…

Materials Science · Physics 2015-10-28 Vitaly V. Chaban , Oleg V. Prezhdo

Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…

Materials Science · Physics 2025-09-09 Fabian L. Thiemann , Patrick Rowe , Andrea Zen , Erich A. Müller , Angelos Michaelides

The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…

Materials Science · Physics 2010-01-05 H. J. Xiang , Su-Huai Wei , X. G. Gong

Graphene and related two-dimensional materials are promising candidates for atomically thin, flexible, and transparent optoelectronics. In particular, the strong light-matter interaction in graphene has allowed for the development of…

Graphene adsorption on Au(111) surface was explored to identify their common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles…

Strongly Correlated Electrons · Physics 2020-05-13 Merve Yortanlı , Ersen Mete

Aiming to improve fabrication protocols for boron nitride and graphene (h-BNG) lateral heterostructures, we studied the growth of h-BNG thin films on platinum and their behavior in an oxygen environment. We employed a surface science…

One-dimensional defects in graphene have strong influence on its physical properties, such as electrical charge transport and mechanical strength. With enhanced chemical reactivity, such defects may also allow us to selectively…

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